4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol

C9H12O2S — CID 71319387

IUPAC4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol
SMILESCCc1cc(S)c(O)c(CO)c1
InChIInChI=1S/C9H12O2S/c1-2-6-3-7(5-10)9(11)8(12)4-6/h3-4,10-12H,2,5H2,1H3
InChIKeyCNFYNINIPPMCDX-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.74
Rot. Bonds2

About 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol

4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol (PubChem CID 71319387) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol.

Molecular Properties

Compound Name4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol
PubChem CID71319387
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol
SMILESCCc1cc(S)c(O)c(CO)c1
InChIInChI=1S/C9H12O2S/c1-2-6-3-7(5-10)9(11)8(12)4-6/h3-4,10-12H,2,5H2,1H3
InChIKeyCNFYNINIPPMCDX-UHFFFAOYSA-N
XLogP1.74
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol?
The IUPAC name of 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol (CID 71319387) is 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol.
What is the SMILES notation for 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol?
The canonical SMILES for 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol is CCc1cc(S)c(O)c(CO)c1.
What is the InChIKey of 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol?
The InChIKey is CNFYNINIPPMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-2-6-3-7(5-10)9(11)8(12)4-6/h3-4,10-12H,2,5H2,1H3.
What are the key properties of 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol?
4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol has a molecular weight of 184.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol is sourced from PubChem (CID 71319387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).